[Wien] mBJ parameters

tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at
Wed Mar 26 09:42:31 CET 2014


The parameters A, B and e have to be specified at lines 1, 2 and 3 of
case.in0abp, respectively. If they are present, then they are read
(in free format) and used. If case.in0abp is empty, then the values
a=-0.012, b=1.023, p=0.5 (original mBJ) are used.

F. Tran

On Wed, 26 Mar 2014, njudyp at sina.com wrote:

> Dear all
> I read the paper of David Koller (PRB 85, 155109(2012)), in which he mentioned
> that one can set some other mBJ parameters. However, I find, in the user's
> guide, that one can define them in case.in0abp. Just put 3 values A,B,e. My
> question is that what is the format of the case.in0abp? When I do the mBJ
> calculation follow the step in user's guide, I find the empty case.in0abp has
> been created. If I add the 3 parameters in the case.in0abp before the mBJ scf
> calculation then I is using the new parameters?
> best wishes!

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